3-(bromomethyl)-4-fluorobenzonitrile

• ChemBase ID: 252470
• Molecular Formular: C8H5BrFN
• Molecular Mass: 214.0344032
• Monoisotopic Mass: 212.95893939
• SMILES: N#Cc1cc(c(cc1)F)CBr
• Canonical SMILES: BrCc1cc(C#N)ccc1F
• InChI: InChI=1S/C8H5BrFN/c9-4-7-3-6(5-11)1-2-8(7)10/h1-3H,4H2
• InChIKey: JXQHMLRWRPHXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-4-fluorobenzonitrile
• IUPAC Traditional name: 3-(bromomethyl)-4-fluorobenzonitrile
• Synonyms: 3-(bromomethyl)-4-fluorobenzonitrile

Database IDs

• CAS Number: 856935-35-8
• MDL Number: MFCD08275458
• PubChem SID: 164308380
• PubChem CID: 16227236

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7447813
• LogD (pH = 7.4): 2.7447813
• Log P: 2.7447813
• Molar Refractivity: 44.8464 cm^3
• Polarizability: 16.516972 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 2.5

Product Information

• Purity: 95%; 98%